MMsINC Database Search


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MMsINC code: MMs02524240

Type: Neutral
Formula: C₂₆H₂₉N₃O₂

SMILES:

O(Cc1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C26H29N3O2/c1-20(2)22-10-12-24(13-11-22)31-19-21-6-8-23(9-7-21)26(30)29-17-15-28(16-18-29)25-5-3-4-14-27-25/h3-14,20H,15-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.753 kcal/mol

Physical Properties
Molecular Weight: 415.537 g/mol	logS: -5.67137	SlogP: 5.0128	Reactive groups: 0

Topological Properties
Globularity: 0.0343763	Sterimol/B1: 2.4931	Sterimol/B2: 4.79166	Sterimol/B3: 5.32389
Sterimol/B4: 6.38422	Sterimol/L: 21.5561

Surface and Volume Properties
Accessible surface: 751.358	Positive charged surface: 510.734	Negative charged surface: 240.624	Volume: 421.375
Hydrophobic surface: 647.52	Hydrophilic surface: 103.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.